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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194181

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1194181
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Zr', 'Ni', 'N']
  • Chemical System: N-Ni-Zr
  • Density: 7.12752639696068
  • Atomic Density: 0.06054143211484884
  • Unit Cell Volume: 462.4931889104175
  • Molar Volume: 9.947139586285017
  • Full Formula: Zr16 Ni8 N4
  • Reduced Formula: Zr4Ni2N
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -239.39651091
  • Final energy per atom: -8.549875389642857
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.